USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -3.09! K(o=-3.1!,f=-0.32) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -2.266 -1.743 10.156 1.00 0.00 N ATOM 2 CA GLY A 25 -2.825 -1.864 8.821 1.00 0.00 C ATOM 3 C GLY A 25 -3.201 -0.492 8.256 1.00 0.00 C ATOM 4 O GLY A 25 -4.381 -0.184 8.100 1.00 0.00 O ATOM 0 HA2 GLY A 25 -2.102 -2.346 8.163 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.707 -2.504 8.849 1.00 0.00 H new ATOM 8 N SER A 26 -2.174 0.294 7.967 1.00 0.00 N ATOM 9 CA SER A 26 -2.382 1.625 7.423 1.00 0.00 C ATOM 10 C SER A 26 -2.498 1.557 5.900 1.00 0.00 C ATOM 11 O SER A 26 -3.602 1.533 5.357 1.00 0.00 O ATOM 12 CB SER A 26 -1.247 2.568 7.827 1.00 0.00 C ATOM 13 OG SER A 26 -1.691 3.589 8.716 1.00 0.00 O ATOM 0 H SER A 26 -1.196 0.035 8.099 1.00 0.00 H new ATOM 0 HA SER A 26 -3.311 2.020 7.834 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.451 1.994 8.302 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.821 3.025 6.934 1.00 0.00 H new ATOM 0 HG SER A 26 -0.937 4.169 8.951 1.00 0.00 H new ATOM 18 N ASN A 27 -1.343 1.526 5.250 1.00 0.00 N ATOM 19 CA ASN A 27 -1.301 1.461 3.800 1.00 0.00 C ATOM 20 C ASN A 27 -0.057 0.683 3.364 1.00 0.00 C ATOM 21 O ASN A 27 0.394 0.812 2.228 1.00 0.00 O ATOM 22 CB ASN A 27 -1.221 2.861 3.187 1.00 0.00 C ATOM 23 CG ASN A 27 -0.602 3.855 4.171 1.00 0.00 C ATOM 24 OD1 ASN A 27 -1.066 4.970 4.342 1.00 0.00 O ATOM 25 ND2 ASN A 27 0.471 3.390 4.806 1.00 0.00 N ATOM 0 H ASN A 27 -0.429 1.545 5.702 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.212 0.969 3.459 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.626 2.829 2.274 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.219 3.196 2.905 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.957 3.978 5.483 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.807 2.446 4.616 1.00 0.00 H new ATOM 31 N LYS A 28 0.461 -0.109 4.292 1.00 0.00 N ATOM 32 CA LYS A 28 1.644 -0.908 4.019 1.00 0.00 C ATOM 33 C LYS A 28 1.265 -2.077 3.106 1.00 0.00 C ATOM 34 O LYS A 28 2.136 -2.761 2.575 1.00 0.00 O ATOM 35 CB LYS A 28 2.312 -1.340 5.324 1.00 0.00 C ATOM 36 CG LYS A 28 3.716 -0.742 5.446 1.00 0.00 C ATOM 37 CD LYS A 28 4.402 -1.212 6.730 1.00 0.00 C ATOM 38 CE LYS A 28 5.443 -2.294 6.432 1.00 0.00 C ATOM 39 NZ LYS A 28 6.676 -1.687 5.882 1.00 0.00 N ATOM 0 H LYS A 28 0.083 -0.214 5.234 1.00 0.00 H new ATOM 0 HA LYS A 28 2.389 -0.316 3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.703 -1.023 6.171 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.371 -2.428 5.364 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.315 -1.032 4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.654 0.346 5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.882 -0.365 7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.656 -1.601 7.423 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.676 -2.844 7.344 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.036 -3.013 5.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.373 -2.434 5.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.451 -1.182 5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.072 -1.018 6.573 1.00 0.00 H new ATOM 48 N GLY A 29 -0.037 -2.267 2.953 1.00 0.00 N ATOM 49 CA GLY A 29 -0.543 -3.341 2.113 1.00 0.00 C ATOM 50 C GLY A 29 -1.507 -2.801 1.055 1.00 0.00 C ATOM 51 O GLY A 29 -2.107 -3.572 0.307 1.00 0.00 O ATOM 0 H GLY A 29 -0.757 -1.696 3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.289 -3.850 1.626 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.052 -4.081 2.730 1.00 0.00 H new ATOM 55 N ALA A 30 -1.627 -1.482 1.026 1.00 0.00 N ATOM 56 CA ALA A 30 -2.509 -0.831 0.072 1.00 0.00 C ATOM 57 C ALA A 30 -1.668 -0.099 -0.976 1.00 0.00 C ATOM 58 O ALA A 30 -1.914 -0.227 -2.174 1.00 0.00 O ATOM 59 CB ALA A 30 -3.461 0.108 0.815 1.00 0.00 C ATOM 0 H ALA A 30 -1.128 -0.846 1.648 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.120 -1.567 -0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.123 0.596 0.099 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.056 -0.465 1.526 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.884 0.863 1.349 1.00 0.00 H new ATOM 65 N ILE A 31 -0.693 0.651 -0.485 1.00 0.00 N ATOM 66 CA ILE A 31 0.186 1.405 -1.364 1.00 0.00 C ATOM 67 C ILE A 31 1.052 0.432 -2.168 1.00 0.00 C ATOM 68 O ILE A 31 1.748 0.837 -3.098 1.00 0.00 O ATOM 69 CB ILE A 31 0.994 2.430 -0.565 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.227 3.747 -0.431 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.381 2.633 -1.178 1.00 0.00 C ATOM 72 CD1 ILE A 31 1.173 4.900 -0.093 1.00 0.00 C ATOM 0 H ILE A 31 -0.492 0.753 0.510 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.397 1.983 -2.081 1.00 0.00 H new ATOM 0 HB ILE A 31 1.142 2.040 0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.297 3.963 -1.362 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.531 3.653 0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.934 3.366 -0.591 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.921 1.686 -1.178 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.277 2.992 -2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.602 5.824 -0.003 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.678 4.692 0.851 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.914 5.007 -0.885 1.00 0.00 H new ATOM 83 N ILE A 32 0.981 -0.833 -1.780 1.00 0.00 N ATOM 84 CA ILE A 32 1.749 -1.867 -2.453 1.00 0.00 C ATOM 85 C ILE A 32 0.815 -3.011 -2.853 1.00 0.00 C ATOM 86 O ILE A 32 1.267 -4.037 -3.359 1.00 0.00 O ATOM 87 CB ILE A 32 2.928 -2.310 -1.583 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.880 -1.142 -1.315 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.649 -3.507 -2.206 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.912 -1.511 -0.247 1.00 0.00 C ATOM 0 H ILE A 32 0.403 -1.165 -1.008 1.00 0.00 H new ATOM 0 HA ILE A 32 2.189 -1.479 -3.372 1.00 0.00 H new ATOM 0 HB ILE A 32 2.539 -2.636 -0.618 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.389 -0.864 -2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.311 -0.271 -0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.482 -3.802 -1.568 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.953 -4.341 -2.303 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.026 -3.232 -3.191 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.576 -0.664 -0.075 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.400 -1.765 0.681 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.496 -2.367 -0.585 1.00 0.00 H new ATOM 101 N GLY A 33 -0.469 -2.797 -2.609 1.00 0.00 N ATOM 102 CA GLY A 33 -1.470 -3.798 -2.938 1.00 0.00 C ATOM 103 C GLY A 33 -2.401 -3.299 -4.044 1.00 0.00 C ATOM 104 O GLY A 33 -3.323 -4.005 -4.451 1.00 0.00 O ATOM 0 H GLY A 33 -0.840 -1.945 -2.187 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.979 -4.717 -3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.053 -4.041 -2.049 1.00 0.00 H new ATOM 108 N LEU A 34 -2.130 -2.085 -4.501 1.00 0.00 N ATOM 109 CA LEU A 34 -2.931 -1.484 -5.553 1.00 0.00 C ATOM 110 C LEU A 34 -2.053 -1.239 -6.782 1.00 0.00 C ATOM 111 O LEU A 34 -2.407 -1.633 -7.891 1.00 0.00 O ATOM 112 CB LEU A 34 -3.633 -0.226 -5.038 1.00 0.00 C ATOM 113 CG LEU A 34 -4.156 0.736 -6.107 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.085 1.756 -6.497 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.687 -0.030 -7.321 1.00 0.00 C ATOM 0 H LEU A 34 -1.366 -1.501 -4.161 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.726 -2.163 -5.861 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.471 -0.532 -4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.938 0.317 -4.397 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.993 1.293 -5.686 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.482 2.428 -7.258 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.795 2.333 -5.619 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.213 1.235 -6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.053 0.677 -8.066 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.885 -0.629 -7.752 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.502 -0.684 -7.011 1.00 0.00 H new ATOM 126 N MET A 35 -0.923 -0.590 -6.541 1.00 0.00 N ATOM 127 CA MET A 35 0.009 -0.287 -7.614 1.00 0.00 C ATOM 128 C MET A 35 0.856 -1.512 -7.966 1.00 0.00 C ATOM 129 O MET A 35 0.524 -2.258 -8.885 1.00 0.00 O ATOM 130 CB MET A 35 0.923 0.862 -7.187 1.00 0.00 C ATOM 131 CG MET A 35 0.135 2.164 -7.038 1.00 0.00 C ATOM 132 SD MET A 35 1.073 3.527 -7.706 1.00 0.00 S ATOM 133 CE MET A 35 0.604 3.413 -9.425 1.00 0.00 C ATOM 0 H MET A 35 -0.632 -0.266 -5.619 1.00 0.00 H new ATOM 0 HA MET A 35 -0.562 0.002 -8.496 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.406 0.615 -6.242 1.00 0.00 H new ATOM 0 HB3 MET A 35 1.715 0.995 -7.924 1.00 0.00 H new ATOM 0 HG2 MET A 35 -0.821 2.081 -7.556 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.087 2.346 -5.986 1.00 0.00 H new ATOM 0 HE1 MET A 35 1.104 4.198 -9.992 1.00 0.00 H new ATOM 0 HE2 MET A 35 0.896 2.439 -9.818 1.00 0.00 H new ATOM 0 HE3 MET A 35 -0.476 3.532 -9.516 1.00 0.00 H new TER 141 MET A 35